ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate

C20H29N3O4 — CID 54837939

IUPACethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCCC(=O)Nc1ccc(NC(=O)CN2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C20H29N3O4/c1-3-5-18(24)21-16-6-8-17(9-7-16)22-19(25)14-23-12-10-15(11-13-23)20(26)27-4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyMCUSTESEDMHNBZ-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.64
Rot. Bonds8

About ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 54837939) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID54837939
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCCC(=O)Nc1ccc(NC(=O)CN2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C20H29N3O4/c1-3-5-18(24)21-16-6-8-17(9-7-16)22-19(25)14-23-12-10-15(11-13-23)20(26)27-4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyMCUSTESEDMHNBZ-UHFFFAOYSA-N
XLogP2.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54840557
ethyl 1-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931262
ethyl 1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperidine-4-carboxylate
CID 54837905
ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
ethyl 1-[2-[4-(cyclohexylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54840863
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818414
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-4-carboxylate
CID 24588628
methyl 1-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]piperidine-4-carboxylate
CID 8741640
ethyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 26629566
ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 739948
ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111155802

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate (CID 54837939) is ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate is CCCC(=O)Nc1ccc(NC(=O)CN2CCC(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is MCUSTESEDMHNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-5-18(24)21-16-6-8-17(9-7-16)22-19(25)14-23-12-10-15(11-13-23)20(26)27-4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 54837939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).